Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/410761/Gau-32124.inp" -scrdir="/scratch/webmo-13362/410761/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 32125. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-Sep-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; -------------------- C6H5Cl chlorobenzene -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 Cl 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.39606 B2 1.39606 B3 1.39593 B4 1.39453 B5 1.39593 B6 1.08489 B7 1.76045 B8 1.08489 B9 1.08658 B10 1.08619 B11 1.08658 A1 119.75469 A2 120.4692 A3 118.9668 A4 120.4692 A5 120.98453 A6 119.31335 A7 120.04867 A8 119.32006 A9 120.12266 A10 120.21074 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.396061 3 6 0 1.212002 0.000000 2.088908 4 6 0 2.423633 0.000000 1.395671 5 6 0 2.403935 0.000000 0.001278 6 6 0 1.203157 0.000000 -0.707843 7 1 0 1.212914 0.000000 -1.792691 8 17 0 3.926644 0.000000 -0.882210 9 1 0 3.370295 0.000000 1.925597 10 1 0 1.220650 0.000000 3.175451 11 1 0 -0.939500 0.000000 1.941166 12 1 0 -0.938999 0.000000 -0.546746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396061 0.000000 3 C 2.415054 1.396061 0.000000 4 C 2.796765 2.423633 1.395933 0.000000 5 C 2.403936 2.779267 2.403936 1.394533 0.000000 6 C 1.395933 2.423633 2.796765 2.431940 1.394533 7 H 2.164464 3.411642 3.881599 3.410497 2.153336 8 Cl 4.024528 4.539719 4.024528 2.729063 1.760452 9 H 3.881599 3.411642 2.164464 1.084892 2.153336 10 H 3.401981 2.157827 1.086577 2.148205 3.387557 11 H 2.156568 1.086186 2.156568 3.407085 3.865453 12 H 1.086577 2.157827 3.401981 3.883333 3.387557 6 7 8 9 10 6 C 0.000000 7 H 1.084892 0.000000 8 Cl 2.729063 2.862395 0.000000 9 H 3.410497 4.298832 2.862395 0.000000 10 H 3.883333 4.968148 4.877193 2.486586 0.000000 11 H 3.407085 4.309823 5.625905 4.309823 2.487912 12 H 2.148205 2.486586 4.877193 4.968148 4.303352 11 12 11 H 0.000000 12 H 2.487912 0.000000 Stoichiometry C6H5Cl Framework group C2V[C2(HCCCl),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.207527 -1.574465 2 6 0 0.000000 -0.000000 -2.275082 3 6 0 -0.000000 -1.207527 -1.574465 4 6 0 0.000000 -1.215970 -0.178558 5 6 0 -0.000000 0.000000 0.504185 6 6 0 0.000000 1.215970 -0.178558 7 1 0 -0.000000 2.149416 0.374316 8 17 0 -0.000000 0.000000 2.264637 9 1 0 -0.000000 -2.149416 0.374316 10 1 0 0.000000 -2.151676 -2.112269 11 1 0 0.000000 -0.000000 -3.361268 12 1 0 0.000000 2.151676 -2.112269 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6704476 1.5564237 1.2212227 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 36 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 119 basis functions, 240 primitive gaussians, 119 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.5033074156 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 5.01D-04 NBF= 54 11 18 36 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 54 11 18 36 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (B1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=32368690. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.844966713 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0054 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.54678 -10.25368 -10.20474 -10.20474 -10.20353 Alpha occ. eigenvalues -- -10.20348 -10.20009 -9.46312 -7.22704 -7.21741 Alpha occ. eigenvalues -- -7.21710 -0.88902 -0.83481 -0.75881 -0.73418 Alpha occ. eigenvalues -- -0.61996 -0.60134 -0.52635 -0.47035 -0.46612 Alpha occ. eigenvalues -- -0.43489 -0.43141 -0.39373 -0.36377 -0.36284 Alpha occ. eigenvalues -- -0.33191 -0.31122 -0.26279 -0.24637 Alpha virt. eigenvalues -- -0.01252 -0.01171 0.02958 0.10430 0.13467 Alpha virt. eigenvalues -- 0.14613 0.15648 0.17604 0.17879 0.26320 Alpha virt. eigenvalues -- 0.28762 0.29314 0.29409 0.40083 0.41731 Alpha virt. eigenvalues -- 0.41897 0.44600 0.47775 0.52029 0.52612 Alpha virt. eigenvalues -- 0.55361 0.58130 0.58215 0.58727 0.59655 Alpha virt. eigenvalues -- 0.60187 0.60298 0.61108 0.65078 0.65187 Alpha virt. eigenvalues -- 0.72606 0.75485 0.81646 0.82819 0.83382 Alpha virt. eigenvalues -- 0.85235 0.85868 0.87513 0.91714 0.91881 Alpha virt. eigenvalues -- 0.92099 0.94788 0.95115 1.02770 1.07049 Alpha virt. eigenvalues -- 1.10268 1.11035 1.14463 1.21312 1.24087 Alpha virt. eigenvalues -- 1.34342 1.40164 1.42093 1.42419 1.46208 Alpha virt. eigenvalues -- 1.47788 1.49804 1.55645 1.75321 1.78554 Alpha virt. eigenvalues -- 1.84130 1.86995 1.95763 1.96555 2.05271 Alpha virt. eigenvalues -- 2.06700 2.13344 2.13375 2.13570 2.14794 Alpha virt. eigenvalues -- 2.28878 2.29002 2.30662 2.51414 2.55571 Alpha virt. eigenvalues -- 2.63769 2.65435 2.69564 2.71652 2.72433 Alpha virt. eigenvalues -- 2.76233 3.00480 3.36855 4.05109 4.08793 Alpha virt. eigenvalues -- 4.10172 4.25199 4.31404 4.35515 4.64945 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -101.54678 -10.25368 -10.20474 -10.20474 -10.20353 1 1 C 1S -0.00000 0.00007 -0.15794 0.15869 0.67933 2 2S -0.00001 0.00010 -0.00761 0.00733 0.03420 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00001 0.00001 0.00004 -0.00009 5 2PZ -0.00000 0.00000 0.00019 -0.00021 0.00020 6 3S 0.00005 -0.00299 -0.00105 0.00551 -0.01742 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00008 0.00173 0.00035 -0.00261 0.00471 9 3PZ 0.00003 -0.00078 -0.00128 0.00260 -0.00326 10 4XX -0.00001 0.00005 0.00160 -0.00173 -0.00646 11 4YY -0.00000 0.00003 0.00163 -0.00163 -0.00626 12 4ZZ 0.00001 0.00009 0.00176 -0.00177 -0.00621 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00002 0.00003 -0.00001 0.00005 16 2 C 1S 0.00000 -0.00010 0.00000 0.01882 0.10935 17 2S 0.00001 -0.00021 0.00000 0.00092 0.00454 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00014 0.00000 0.00000 20 2PZ -0.00000 -0.00002 0.00000 -0.00010 -0.00028 21 3S -0.00010 0.00317 0.00000 -0.00378 0.01148 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.00044 0.00000 0.00000 24 3PZ -0.00006 0.00185 0.00000 -0.00237 0.00611 25 4XX -0.00000 -0.00007 0.00000 -0.00019 -0.00136 26 4YY 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4PZ -0.00563 0.00000 -0.00271 -0.00449 0.00005 106 5XX 0.00002 -0.00000 0.00001 -0.00001 0.00000 107 5YY 0.00007 0.00000 -0.00000 0.00007 -0.00000 108 5ZZ -0.00023 -0.00000 -0.00003 -0.00021 -0.00000 109 5XY 0.00000 0.00001 -0.00000 -0.00000 0.00000 110 5XZ -0.00000 0.00017 -0.00000 -0.00000 0.00000 111 5YZ -0.00001 0.00000 0.00001 0.00019 -0.00000 112 9 H 1S 0.00007 -0.00000 0.00019 0.00004 -0.00000 113 2S 0.00107 0.00000 0.00211 0.00038 -0.00000 114 10 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000 115 2S 0.00023 0.00000 0.00033 0.00006 -0.00000 116 11 H 1S 0.00010 0.00000 -0.00003 0.00027 -0.00000 117 2S 0.00127 0.00000 -0.00031 0.00292 -0.00000 118 12 H 1S -0.00419 0.00000 0.00010 -0.00205 0.00000 119 2S -0.01395 -0.00000 -0.00084 -0.00843 0.00008 86 87 88 89 90 86 4YY 0.00126 87 4ZZ -0.00017 0.00092 88 4XY 0.00000 -0.00000 0.00040 89 4XZ -0.00000 0.00000 -0.00000 0.00059 90 4YZ -0.00000 0.00000 0.00000 0.00000 0.00157 91 7 H 1S 0.00325 -0.00058 0.00000 0.00000 0.00348 92 2S 0.00319 -0.00082 0.00000 0.00000 0.00071 93 8 Cl 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 94 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 -0.00000 0.00000 96 2PY 0.00000 -0.00000 0.00000 -0.00000 0.00000 97 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 98 3S -0.00000 0.00001 0.00000 0.00000 -0.00000 99 3PX -0.00000 0.00000 -0.00000 0.00000 0.00000 100 3PY -0.00000 0.00002 0.00000 0.00000 0.00000 101 3PZ -0.00003 0.00010 0.00000 0.00000 0.00004 102 4S -0.00001 -0.00004 0.00000 0.00000 -0.00005 103 4PX -0.00000 0.00000 -0.00002 0.00001 0.00000 104 4PY -0.00003 0.00018 -0.00000 0.00000 -0.00000 105 4PZ -0.00038 0.00048 -0.00000 0.00000 0.00003 106 5XX 0.00000 -0.00000 0.00000 0.00000 -0.00000 107 5YY 0.00000 -0.00000 0.00000 0.00000 -0.00000 108 5ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 109 5XY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 110 5XZ -0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 112 9 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 113 2S -0.00002 -0.00000 -0.00000 -0.00000 0.00000 114 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 11 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 117 2S -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 118 12 H 1S 0.00000 0.00003 -0.00000 -0.00000 0.00009 119 2S 0.00018 -0.00014 -0.00000 -0.00000 0.00039 91 92 93 94 95 91 7 H 1S 0.21540 92 2S 0.10471 0.13744 93 8 Cl 1S -0.00000 0.00000 2.16074 94 2S 0.00000 -0.00001 -0.16508 2.38818 95 2PX 0.00000 0.00000 0.00000 0.00000 2.12649 96 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 98 3S -0.00001 -0.00009 0.00055 -0.15114 0.00000 99 3PX -0.00000 -0.00000 0.00000 0.00000 -0.11690 100 3PY -0.00002 0.00048 0.00000 0.00000 -0.00000 101 3PZ -0.00003 -0.00108 0.00000 0.00000 -0.00000 102 4S 0.00007 0.00076 0.00226 -0.07165 0.00000 103 4PX -0.00000 -0.00000 0.00000 0.00000 -0.01709 104 4PY -0.00038 0.00234 0.00000 0.00000 -0.00000 105 4PZ -0.00048 -0.00211 0.00000 0.00000 -0.00000 106 5XX -0.00000 -0.00000 0.00006 -0.00377 0.00000 107 5YY 0.00000 0.00004 0.00006 -0.00386 0.00000 108 5ZZ -0.00000 -0.00008 0.00006 -0.00506 0.00000 109 5XY -0.00000 -0.00000 0.00000 -0.00000 0.00000 110 5XZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 111 5YZ -0.00000 -0.00005 0.00000 0.00000 0.00000 112 9 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 113 2S -0.00000 -0.00016 0.00000 -0.00001 0.00000 114 10 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 115 2S 0.00000 0.00001 -0.00000 0.00000 0.00000 116 11 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 117 2S -0.00000 -0.00015 0.00000 -0.00000 -0.00000 118 12 H 1S -0.00001 -0.00083 -0.00000 0.00000 0.00000 119 2S -0.00086 -0.00414 -0.00000 0.00000 0.00000 96 97 98 99 100 96 2PY 2.12882 97 2PZ 0.00000 2.07373 98 3S 0.00000 0.00000 1.22627 99 3PX -0.00000 -0.00000 0.00000 1.06629 100 3PY -0.11888 0.00000 0.00000 0.00000 1.08555 101 3PZ 0.00000 -0.07173 0.00000 0.00000 0.00000 102 4S 0.00000 0.00000 0.42548 0.00000 0.00000 103 4PX -0.00000 -0.00000 0.00000 0.35876 0.00000 104 4PY -0.01705 0.00000 0.00000 0.00000 0.35841 105 4PZ 0.00000 -0.00678 0.00000 0.00000 0.00000 106 5XX 0.00000 0.00000 -0.01481 0.00000 0.00000 107 5YY 0.00000 0.00000 -0.01447 0.00000 0.00000 108 5ZZ 0.00000 0.00000 -0.00050 0.00000 0.00000 109 5XY 0.00000 0.00000 -0.00000 0.00000 0.00000 110 5XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00000 0.00000 -0.00001 -0.00000 -0.00002 113 2S -0.00001 0.00001 -0.00009 -0.00000 0.00048 114 10 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 115 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 116 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 118 12 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 119 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 101 102 103 104 105 101 3PZ 0.71452 102 4S 0.00000 0.26604 103 4PX 0.00000 0.00000 0.31281 104 4PY 0.00000 0.00000 0.00000 0.30604 105 4PZ 0.13425 0.00000 0.00000 0.00000 0.07187 106 5XX 0.00000 -0.00104 0.00000 0.00000 0.00000 107 5YY 0.00000 -0.00069 0.00000 0.00000 0.00000 108 5ZZ 0.00000 -0.01068 0.00000 0.00000 0.00000 109 5XY 0.00000 -0.00000 0.00000 0.00000 0.00000 110 5XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S -0.00003 0.00007 -0.00000 -0.00038 -0.00048 113 2S -0.00108 0.00076 0.00000 0.00234 -0.00211 114 10 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 115 2S -0.00000 -0.00001 -0.00000 -0.00004 -0.00011 116 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00001 118 12 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 119 2S -0.00000 -0.00001 0.00000 -0.00004 -0.00011 106 107 108 109 110 106 5XX 0.00159 107 5YY 0.00053 0.00165 108 5ZZ -0.00054 -0.00060 0.00853 109 5XY 0.00000 0.00000 -0.00000 0.00002 110 5XZ 0.00000 -0.00000 0.00000 0.00000 0.00248 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 113 2S -0.00000 0.00004 -0.00008 0.00000 -0.00000 114 10 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 116 11 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 117 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 118 12 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 119 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 111 112 113 114 115 111 5YZ 0.00139 112 9 H 1S -0.00000 0.21540 113 2S -0.00005 0.10471 0.13744 114 10 H 1S 0.00000 -0.00001 -0.00083 0.21688 115 2S 0.00000 -0.00086 -0.00414 0.10982 0.14732 116 11 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00081 117 2S 0.00000 -0.00000 -0.00015 -0.00081 -0.00382 118 12 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 119 2S 0.00000 0.00000 0.00001 -0.00000 -0.00018 116 117 118 119 116 11 H 1S 0.21691 117 2S 0.11068 0.14959 118 12 H 1S -0.00001 -0.00081 0.21688 119 2S -0.00081 -0.00382 0.10982 0.14732 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.71201 3 2PX 0.56149 4 2PY 0.75762 5 2PZ 0.75444 6 3S 0.51573 7 3PX 0.42240 8 3PY 0.21752 9 3PZ 0.18388 10 4XX -0.02456 11 4YY 0.01000 12 4ZZ 0.00252 13 4XY 0.00304 14 4XZ 0.00535 15 4YZ 0.01331 16 2 C 1S 1.99187 17 2S 0.71070 18 2PX 0.56661 19 2PY 0.75907 20 2PZ 0.75230 21 3S 0.51055 22 3PX 0.42733 23 3PY 0.17026 24 3PZ 0.22800 25 4XX -0.02436 26 4YY 0.00032 27 4ZZ 0.01483 28 4XY 0.00596 29 4XZ 0.00202 30 4YZ 0.01073 31 3 C 1S 1.99188 32 2S 0.71201 33 2PX 0.56149 34 2PY 0.75762 35 2PZ 0.75444 36 3S 0.51573 37 3PX 0.42240 38 3PY 0.21752 39 3PZ 0.18388 40 4XX -0.02456 41 4YY 0.01000 42 4ZZ 0.00252 43 4XY 0.00304 44 4XZ 0.00535 45 4YZ 0.01331 46 4 C 1S 1.99188 47 2S 0.71178 48 2PX 0.57629 49 2PY 0.74684 50 2PZ 0.76017 51 3S 0.51018 52 3PX 0.42213 53 3PY 0.22095 54 3PZ 0.17854 55 4XX -0.02453 56 4YY 0.00928 57 4ZZ 0.00252 58 4XY 0.00328 59 4XZ 0.00508 60 4YZ 0.01386 61 5 C 1S 1.99191 62 2S 0.71969 63 2PX 0.61755 64 2PY 0.79939 65 2PZ 0.59348 66 3S 0.50079 67 3PX 0.42616 68 3PY 0.19347 69 3PZ 0.20221 70 4XX -0.02448 71 4YY 0.00353 72 4ZZ 0.01202 73 4XY 0.00697 74 4XZ 0.00690 75 4YZ 0.01496 76 6 C 1S 1.99188 77 2S 0.71178 78 2PX 0.57629 79 2PY 0.74684 80 2PZ 0.76017 81 3S 0.51018 82 3PX 0.42213 83 3PY 0.22095 84 3PZ 0.17854 85 4XX -0.02453 86 4YY 0.00928 87 4ZZ 0.00252 88 4XY 0.00328 89 4XZ 0.00508 90 4YZ 0.01386 91 7 H 1S 0.52949 92 2S 0.31549 93 8 Cl 1S 1.99865 94 2S 1.98790 95 2PX 1.99243 96 2PY 1.99234 97 2PZ 1.98818 98 3S 1.46469 99 3PX 1.30989 100 3PY 1.33181 101 3PZ 0.96908 102 4S 0.51902 103 4PX 0.63340 104 4PY 0.63232 105 4PZ 0.22326 106 5XX -0.02148 107 5YY -0.02069 108 5ZZ 0.01676 109 5XY 0.00005 110 5XZ 0.00661 111 5YZ 0.00392 112 9 H 1S 0.52949 113 2S 0.31549 114 10 H 1S 0.53228 115 2S 0.32703 116 11 H 1S 0.53258 117 2S 0.33015 118 12 H 1S 0.53228 119 2S 0.32703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848033 0.549362 -0.029084 -0.038221 -0.026466 0.533198 2 C 0.549362 4.847042 0.549362 -0.034411 -0.037979 -0.034411 3 C -0.029084 0.549362 4.848033 0.533198 -0.026466 -0.038221 4 C -0.038221 -0.034411 0.533198 4.915129 0.533884 -0.042979 5 C -0.026466 -0.037979 -0.026466 0.533884 4.927940 0.533884 6 C 0.533198 -0.034411 -0.038221 -0.042979 0.533884 4.915129 7 H -0.038263 0.004433 0.000443 0.004465 -0.042900 0.361357 8 Cl 0.004363 0.000502 0.004363 -0.067123 0.235604 -0.067123 9 H 0.000443 0.004433 -0.038263 0.361357 -0.042900 0.004465 10 H 0.004539 -0.041404 0.361140 -0.042502 0.004681 0.000648 11 H -0.042409 0.360671 -0.042409 0.004824 0.000582 0.004824 12 H 0.361140 -0.041404 0.004539 0.000648 0.004681 -0.042502 7 8 9 10 11 12 1 C -0.038263 0.004363 0.000443 0.004539 -0.042409 0.361140 2 C 0.004433 0.000502 0.004433 -0.041404 0.360671 -0.041404 3 C 0.000443 0.004363 -0.038263 0.361140 -0.042409 0.004539 4 C 0.004465 -0.067123 0.361357 -0.042502 0.004824 0.000648 5 C -0.042900 0.235604 -0.042900 0.004681 0.000582 0.004681 6 C 0.361357 -0.067123 0.004465 0.000648 0.004824 -0.042502 7 H 0.562260 -0.000659 -0.000167 0.000014 -0.000158 -0.005844 8 Cl -0.000659 16.919191 -0.000659 -0.000162 0.000011 -0.000162 9 H -0.000167 -0.000659 0.562260 -0.005844 -0.000158 0.000014 10 H 0.000014 -0.000162 -0.005844 0.583842 -0.005456 -0.000191 11 H -0.000158 0.000011 -0.000158 -0.005456 0.587866 -0.005456 12 H -0.005844 -0.000162 0.000014 -0.000191 -0.005456 0.583842 Mulliken charges: 1 1 C -0.126636 2 C -0.126195 3 C -0.126636 4 C -0.128269 5 C -0.064546 6 C -0.128269 7 H 0.155020 8 Cl -0.028145 9 H 0.155020 10 H 0.140694 11 H 0.137268 12 H 0.140694 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014058 2 C 0.011072 3 C 0.014058 4 C 0.026751 5 C -0.064546 6 C 0.026751 8 Cl -0.028145 Electronic spatial extent (au): = 902.6448 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.9272 Tot= 1.9272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1827 YY= -41.7099 ZZ= -45.6124 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3477 YY= 4.1251 ZZ= 0.2226 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -5.4482 XYY= -0.0000 XXY= -0.0000 XXZ= 5.8969 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.1130 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -52.7456 YYYY= -273.2839 ZZZZ= -783.5810 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -64.1953 XXZZ= -158.1363 YYZZ= -179.8844 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.145033074156D+02 E-N=-2.258688492490D+03 KE= 6.881288746853D+02 Symmetry A1 KE= 5.123250602527D+02 Symmetry A2 KE= 2.247313208000D+00 Symmetry B1 KE= 4.992652411111D+01 Symmetry B2 KE= 1.236299771135D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.546781 136.907087 2 (A1)--O -10.253675 15.883661 3 (B2)--O -10.204744 15.877443 4 (A1)--O -10.204739 15.878042 5 (A1)--O -10.203525 15.882036 6 (B2)--O -10.203481 15.882213 7 (A1)--O -10.200093 15.882196 8 (A1)--O -9.463120 21.547605 9 (A1)--O -7.227037 20.529374 10 (B1)--O -7.217405 20.555094 11 (B2)--O -7.217101 20.550642 12 (A1)--O -0.889019 1.955745 13 (A1)--O -0.834813 2.162072 14 (B2)--O -0.758812 1.606085 15 (A1)--O -0.734180 1.992420 16 (B2)--O -0.619962 1.467398 17 (A1)--O -0.601341 1.626944 18 (A1)--O -0.526349 1.136615 19 (A1)--O -0.470353 1.508062 20 (B2)--O -0.466120 1.453884 21 (B2)--O -0.434893 1.215785 22 (A1)--O -0.431406 1.637832 23 (B1)--O -0.393733 1.154395 24 (A1)--O -0.363767 1.632839 25 (B2)--O -0.362844 1.425550 26 (B1)--O -0.331915 1.729328 27 (B2)--O -0.311224 2.335990 28 (A2)--O -0.262788 1.123657 29 (B1)--O -0.246370 1.524445 30 (A2)--V -0.012523 1.359943 31 (B1)--V -0.011714 1.453659 32 (A1)--V 0.029583 2.063254 33 (A1)--V 0.104296 1.158696 34 (B2)--V 0.134672 0.970731 35 (B1)--V 0.146129 1.669943 36 (A1)--V 0.156482 1.187045 37 (A1)--V 0.176045 1.185088 38 (B2)--V 0.178787 1.253303 39 (A1)--V 0.263203 1.534710 40 (B2)--V 0.287618 1.603495 41 (B2)--V 0.293139 1.476111 42 (A1)--V 0.294091 1.512204 43 (A1)--V 0.400833 2.194007 44 (A1)--V 0.417307 2.655525 45 (B2)--V 0.418972 2.163428 46 (B1)--V 0.446001 2.605964 47 (B2)--V 0.477747 1.589916 48 (B1)--V 0.520291 2.040028 49 (A1)--V 0.526119 2.024146 50 (A1)--V 0.553611 2.552042 51 (B2)--V 0.581304 2.576835 52 (A1)--V 0.582146 2.039704 53 (A2)--V 0.587271 2.032819 54 (B2)--V 0.596551 2.505733 55 (A1)--V 0.601865 2.077627 56 (B1)--V 0.602979 2.097150 57 (B2)--V 0.611076 1.983733 58 (A2)--V 0.650783 2.195056 59 (B1)--V 0.651868 2.264480 60 (B1)--V 0.726057 2.312145 61 (A1)--V 0.754845 2.433306 62 (A1)--V 0.816456 2.684197 63 (B2)--V 0.828186 2.726849 64 (A1)--V 0.833821 2.753064 65 (B2)--V 0.852350 2.497248 66 (A1)--V 0.858682 2.551985 67 (A2)--V 0.875132 2.620034 68 (A1)--V 0.917137 2.605061 69 (B2)--V 0.918813 2.606932 70 (B1)--V 0.920993 2.474085 71 (A1)--V 0.947883 2.540709 72 (B2)--V 0.951148 2.981610 73 (B2)--V 1.027698 2.221039 74 (A1)--V 1.070493 2.332593 75 (A1)--V 1.102685 2.842913 76 (B2)--V 1.110354 2.289997 77 (A1)--V 1.144630 2.393413 78 (A1)--V 1.213120 2.484989 79 (A2)--V 1.240867 2.398862 80 (B2)--V 1.343420 2.779653 81 (B1)--V 1.401641 2.567478 82 (A1)--V 1.420927 2.745098 83 (B2)--V 1.424188 2.506440 84 (A2)--V 1.462084 2.664746 85 (B1)--V 1.477875 2.668546 86 (A2)--V 1.498038 2.689649 87 (B1)--V 1.556455 2.799463 88 (A1)--V 1.753206 2.965592 89 (B2)--V 1.785543 3.194171 90 (A1)--V 1.841300 3.271672 91 (A1)--V 1.869948 3.218988 92 (B2)--V 1.957634 3.503942 93 (A1)--V 1.965550 3.487021 94 (B2)--V 2.052705 3.658882 95 (A1)--V 2.067004 3.671363 96 (B1)--V 2.133440 3.349561 97 (A1)--V 2.133751 3.556814 98 (A2)--V 2.135705 3.339484 99 (B2)--V 2.147942 3.547771 100 (A2)--V 2.288779 3.563349 101 (B1)--V 2.290016 3.552899 102 (B1)--V 2.306618 3.541896 103 (A1)--V 2.514142 4.044345 104 (B2)--V 2.555713 4.037622 105 (A2)--V 2.637692 3.928000 106 (A1)--V 2.654350 4.535962 107 (B2)--V 2.695641 4.487714 108 (B2)--V 2.716522 4.548497 109 (A1)--V 2.724326 4.522549 110 (A1)--V 2.762334 4.224379 111 (B2)--V 3.004802 4.945357 112 (A1)--V 3.368551 5.327335 113 (A1)--V 4.051090 10.566174 114 (A1)--V 4.087929 10.292929 115 (B2)--V 4.101717 10.196600 116 (A1)--V 4.251987 12.331764 117 (B2)--V 4.314042 10.140835 118 (A1)--V 4.355155 12.020663 119 (A1)--V 4.649447 10.483216 Total kinetic energy from orbitals= 6.881288746853D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/410761/Gau-32125.EIn" output file "/scratch/webmo-13362/410761/Gau-32125.EOu" message file "/scratch/webmo-13362/410761/Gau-32125.EMs" fchk file "/scratch/webmo-13362/410761/Gau-32125.EFC" mat. el file "/scratch/webmo-13362/410761/Gau-32125.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/410761/Gau-32125.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 39 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 39 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 39 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 103 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 103 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 103 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 117 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 12 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 24 to matrix element file. Write BOND TYPES from file 0 offset 0 length 24 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 12 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 12 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 12 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 12 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 12 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 48 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 12 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 12 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 12 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 12 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 12 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 12 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 12 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 12 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 36 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 36 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 7140 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 7140 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 7140 length 7140 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 7140 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 14161 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 21420 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 119 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 14161 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 7140 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 7140 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 7140 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 7140 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.7 (8-Sep-2019)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C6H5Cl chlorobenzene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.20352 2 C 1 s Val( 2s) 0.96840 -0.10332 3 C 1 s Ryd( 3s) 0.00043 1.30205 4 C 1 s Ryd( 4s) 0.00005 3.94700 5 C 1 px Val( 2p) 0.99042 -0.11103 6 C 1 px Ryd( 3p) 0.00051 0.61417 7 C 1 py Val( 2p) 1.16656 -0.04051 8 C 1 py Ryd( 3p) 0.00485 1.01506 9 C 1 pz Val( 2p) 1.08453 -0.01413 10 C 1 pz Ryd( 3p) 0.00422 0.79106 11 C 1 dxy Ryd( 3d) 0.00039 1.82375 12 C 1 dxz Ryd( 3d) 0.00053 1.90562 13 C 1 dyz Ryd( 3d) 0.00097 2.35622 14 C 1 dx2y2 Ryd( 3d) 0.00086 2.21738 15 C 1 dz2 Ryd( 3d) 0.00073 2.38640 16 C 2 s Cor( 1s) 2.00000 -10.20011 17 C 2 s Val( 2s) 0.96895 -0.10197 18 C 2 s Ryd( 3s) 0.00045 1.29166 19 C 2 s Ryd( 4s) 0.00005 3.95527 20 C 2 px Val( 2p) 1.00141 -0.10969 21 C 2 px Ryd( 3p) 0.00070 0.61589 22 C 2 py Val( 2p) 1.05696 -0.00275 23 C 2 py Ryd( 3p) 0.00405 0.68766 24 C 2 pz Val( 2p) 1.19898 -0.04972 25 C 2 pz Ryd( 3p) 0.00490 1.11662 26 C 2 dxy Ryd( 3d) 0.00051 1.93705 27 C 2 dxz Ryd( 3d) 0.00035 1.78946 28 C 2 dyz Ryd( 3d) 0.00080 2.37604 29 C 2 dx2y2 Ryd( 3d) 0.00065 2.34959 30 C 2 dz2 Ryd( 3d) 0.00114 2.22697 31 C 3 s Cor( 1s) 2.00000 -10.20352 32 C 3 s Val( 2s) 0.96840 -0.10332 33 C 3 s Ryd( 3s) 0.00043 1.30205 34 C 3 s Ryd( 4s) 0.00005 3.94700 35 C 3 px Val( 2p) 0.99042 -0.11103 36 C 3 px Ryd( 3p) 0.00051 0.61417 37 C 3 py Val( 2p) 1.16656 -0.04051 38 C 3 py Ryd( 3p) 0.00485 1.01506 39 C 3 pz Val( 2p) 1.08453 -0.01413 40 C 3 pz Ryd( 3p) 0.00422 0.79106 41 C 3 dxy Ryd( 3d) 0.00039 1.82375 42 C 3 dxz Ryd( 3d) 0.00053 1.90562 43 C 3 dyz Ryd( 3d) 0.00097 2.35622 44 C 3 dx2y2 Ryd( 3d) 0.00086 2.21738 45 C 3 dz2 Ryd( 3d) 0.00073 2.38640 46 C 4 s Cor( 1s) 2.00000 -10.20465 47 C 4 s Val( 2s) 0.96683 -0.10187 48 C 4 s Ryd( 3s) 0.00085 1.07527 49 C 4 s Ryd( 4s) 0.00007 4.17185 50 C 4 px Val( 2p) 1.00207 -0.11338 51 C 4 px Ryd( 3p) 0.00074 0.61434 52 C 4 py Val( 2p) 1.16650 -0.04982 53 C 4 py Ryd( 3p) 0.00448 0.98279 54 C 4 pz Val( 2p) 1.09969 -0.02266 55 C 4 pz Ryd( 3p) 0.00502 0.81594 56 C 4 dxy Ryd( 3d) 0.00043 1.82412 57 C 4 dxz Ryd( 3d) 0.00047 1.88541 58 C 4 dyz Ryd( 3d) 0.00102 2.33305 59 C 4 dx2y2 Ryd( 3d) 0.00089 2.22030 60 C 4 dz2 Ryd( 3d) 0.00072 2.36964 61 C 5 s Cor( 1s) 2.00000 -10.25364 62 C 5 s Val( 2s) 0.93641 -0.14565 63 C 5 s Ryd( 3s) 0.00046 1.19252 64 C 5 s Ryd( 4s) 0.00009 4.02307 65 C 5 px Val( 2p) 1.06716 -0.14044 66 C 5 px Ryd( 3p) 0.00090 0.64472 67 C 5 py Val( 2p) 1.10268 -0.03622 68 C 5 py Ryd( 3p) 0.00691 0.80305 69 C 5 pz Val( 2p) 0.91288 -0.10488 70 C 5 pz Ryd( 3p) 0.00678 1.02823 71 C 5 dxy Ryd( 3d) 0.00067 1.92187 72 C 5 dxz Ryd( 3d) 0.00102 1.77574 73 C 5 dyz Ryd( 3d) 0.00111 2.39638 74 C 5 dx2y2 Ryd( 3d) 0.00072 2.33994 75 C 5 dz2 Ryd( 3d) 0.00230 2.05877 76 C 6 s Cor( 1s) 2.00000 -10.20465 77 C 6 s Val( 2s) 0.96683 -0.10187 78 C 6 s Ryd( 3s) 0.00085 1.07527 79 C 6 s Ryd( 4s) 0.00007 4.17185 80 C 6 px Val( 2p) 1.00207 -0.11338 81 C 6 px Ryd( 3p) 0.00074 0.61434 82 C 6 py Val( 2p) 1.16650 -0.04982 83 C 6 py Ryd( 3p) 0.00448 0.98279 84 C 6 pz Val( 2p) 1.09969 -0.02266 85 C 6 pz Ryd( 3p) 0.00502 0.81594 86 C 6 dxy Ryd( 3d) 0.00043 1.82412 87 C 6 dxz Ryd( 3d) 0.00047 1.88541 88 C 6 dyz Ryd( 3d) 0.00102 2.33305 89 C 6 dx2y2 Ryd( 3d) 0.00089 2.22030 90 C 6 dz2 Ryd( 3d) 0.00072 2.36964 91 H 7 s Val( 1s) 0.74458 0.10494 92 H 7 s Ryd( 2s) 0.00102 0.57420 93 Cl 8 s Cor( 1s) 2.00000 -101.50810 94 Cl 8 s Cor( 2s) 2.00000 -9.50151 95 Cl 8 s Val( 3s) 1.84060 -0.71177 96 Cl 8 s Ryd( 4s) 0.00266 0.61280 97 Cl 8 s Ryd( 5s) 0.00000 4.25594 98 Cl 8 px Cor( 2p) 2.00000 -7.21736 99 Cl 8 px Val( 3p) 1.93228 -0.31007 100 Cl 8 px Ryd( 4p) 0.00144 0.47721 101 Cl 8 py Cor( 2p) 1.99999 -7.21703 102 Cl 8 py Val( 3p) 1.97259 -0.31126 103 Cl 8 py Ryd( 4p) 0.00144 0.49870 104 Cl 8 pz Cor( 2p) 1.99998 -7.22701 105 Cl 8 pz Val( 3p) 1.24813 -0.25763 106 Cl 8 pz Ryd( 4p) 0.00349 0.44507 107 Cl 8 dxy Ryd( 3d) 0.00002 0.87340 108 Cl 8 dxz Ryd( 3d) 0.00238 0.93652 109 Cl 8 dyz Ryd( 3d) 0.00118 1.09927 110 Cl 8 dx2y2 Ryd( 3d) 0.00003 0.88860 111 Cl 8 dz2 Ryd( 3d) 0.00620 1.20063 112 H 9 s Val( 1s) 0.74458 0.10494 113 H 9 s Ryd( 2s) 0.00102 0.57420 114 H 10 s Val( 1s) 0.75527 0.10190 115 H 10 s Ryd( 2s) 0.00079 0.56858 116 H 11 s Val( 1s) 0.75703 0.10277 117 H 11 s Ryd( 2s) 0.00078 0.56864 118 H 12 s Val( 1s) 0.75527 0.10190 119 H 12 s Ryd( 2s) 0.00079 0.56858 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.22346 2.00000 4.20991 0.01355 6.22346 C 2 -0.23989 2.00000 4.22630 0.01360 6.23989 C 3 -0.22346 2.00000 4.20991 0.01355 6.22346 C 4 -0.24978 2.00000 4.23509 0.01470 6.24978 C 5 -0.04010 2.00000 4.01913 0.02097 6.04010 C 6 -0.24978 2.00000 4.23509 0.01470 6.24978 H 7 0.25441 0.00000 0.74458 0.00102 0.74559 Cl 8 -0.01241 9.99997 6.99360 0.01883 17.01241 H 9 0.25441 0.00000 0.74458 0.00102 0.74559 H 10 0.24394 0.00000 0.75527 0.00079 0.75606 H 11 0.24219 0.00000 0.75703 0.00078 0.75781 H 12 0.24394 0.00000 0.75527 0.00079 0.75606 ==================================================================== * Total * 0.00000 21.99995 35.88576 0.11429 58.00000 Natural Population --------------------------------------------------------- Core 21.99995 ( 99.9998% of 22) Valence 35.88576 ( 99.6827% of 36) Natural Minimal Basis 57.88571 ( 99.8029% of 58) Natural Rydberg Basis 0.11429 ( 0.1971% of 58) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 2 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 4 [core]2s( 0.97)2p( 3.27)3p( 0.01) C 5 [core]2s( 0.94)2p( 3.08)3p( 0.01)3d( 0.01) C 6 [core]2s( 0.97)2p( 3.27)3p( 0.01) H 7 1s( 0.74) Cl 8 [core]3s( 1.84)3p( 5.15)3d( 0.01)4p( 0.01) H 9 1s( 0.74) H 10 1s( 0.76) H 11 1s( 0.76) H 12 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 54.74788 3.25212 11 12 0 6 3 3 2 2 1.68 55.36034 2.63966 11 13 0 5 2 3 3 2 1.66 56.68243 1.31757 11 15 0 3 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99995 (100.000% of 22) Valence Lewis 34.68248 ( 96.340% of 36) ================== ============================= Total Lewis 56.68243 ( 97.728% of 58) ----------------------------------------------------- Valence non-Lewis 1.24748 ( 2.151% of 58) Rydberg non-Lewis 0.07009 ( 0.121% of 58) ================== ============================= Total non-Lewis 1.31757 ( 2.272% of 58) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 2)Cl 8 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99385) LP ( 1)Cl 8 s( 82.81%)p 0.21( 17.17%)d 0.00( 0.01%) 0.0000 0.0000 0.9099 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4143 -0.0113 0.0000 0.0000 0.0000 -0.0005 -0.0112 13. (1.97340) LP ( 2)Cl 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 14. (1.93327) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0160 0.0000 0.0000 0.0000 15. (1.98169) BD ( 1) C 1- C 2 ( 50.10%) 0.7078* C 1 s( 35.62%)p 1.81( 64.32%)d 0.00( 0.06%) 0.0000 0.5967 -0.0084 -0.0005 0.0000 0.0000 -0.6816 0.0021 -0.4210 -0.0365 0.0000 0.0000 0.0161 -0.0194 -0.0019 ( 49.90%) 0.7064* C 2 s( 35.29%)p 1.83( 64.64%)d 0.00( 0.07%) 0.0000 0.5940 -0.0082 -0.0005 0.0000 0.0000 0.7062 0.0308 0.3826 -0.0194 0.0000 0.0000 0.0182 -0.0180 0.0009 16. (1.66054) BD ( 2) C 1- C 2 ( 49.58%) 0.7042* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0120 0.0000 0.0000 0.0000 0.0000 -0.0208 0.0004 0.0000 0.0000 0.0000 ( 50.42%) 0.7100* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0095 0.0185 0.0000 0.0000 0.0000 17. (1.97372) BD ( 1) C 1- C 6 ( 49.56%) 0.7040* C 1 s( 35.22%)p 1.84( 64.72%)d 0.00( 0.06%) 0.0000 0.5934 -0.0074 -0.0008 0.0000 0.0000 0.0226 0.0320 0.8034 0.0151 0.0000 0.0000 -0.0017 -0.0041 0.0249 ( 50.44%) 0.7102* C 6 s( 35.70%)p 1.80( 64.24%)d 0.00( 0.07%) 0.0000 0.5974 -0.0087 -0.0018 0.0000 0.0000 0.0173 0.0345 -0.8004 -0.0145 0.0000 0.0000 0.0030 -0.0048 0.0249 18. (1.98220) BD ( 1) C 1- H 12 ( 62.26%) 0.7891* C 1 s( 29.09%)p 2.43( 70.83%)d 0.00( 0.07%) 0.0000 0.5392 0.0128 0.0011 0.0000 0.0000 0.7301 -0.0137 -0.4184 0.0070 0.0000 0.0000 -0.0192 -0.0194 -0.0022 ( 37.74%) 0.6143* H 12 s(100.00%) 1.0000 0.0015 19. (1.98169) BD ( 1) C 2- C 3 ( 49.90%) 0.7064* C 2 s( 35.29%)p 1.83( 64.64%)d 0.00( 0.07%) 0.0000 0.5940 -0.0082 -0.0005 0.0000 0.0000 -0.7062 -0.0308 0.3826 -0.0194 0.0000 0.0000 -0.0182 -0.0180 0.0009 ( 50.10%) 0.7078* C 3 s( 35.62%)p 1.81( 64.32%)d 0.00( 0.06%) 0.0000 0.5967 -0.0084 -0.0005 0.0000 0.0000 0.6816 -0.0021 -0.4210 -0.0365 0.0000 0.0000 -0.0161 -0.0194 -0.0019 20. (1.98320) BD ( 1) C 2- H 11 ( 62.20%) 0.7887* C 2 s( 29.35%)p 2.40( 70.58%)d 0.00( 0.07%) 0.0000 0.5416 0.0133 0.0009 0.0000 0.0000 0.0000 0.0000 -0.8400 0.0151 0.0000 0.0000 0.0000 -0.0023 0.0271 ( 37.80%) 0.6148* H 11 s(100.00%) 1.0000 0.0015 21. (1.97372) BD ( 1) C 3- C 4 ( 49.56%) 0.7040* C 3 s( 35.22%)p 1.84( 64.72%)d 0.00( 0.06%) 0.0000 0.5934 -0.0074 -0.0008 0.0000 0.0000 -0.0226 -0.0320 0.8034 0.0151 0.0000 0.0000 0.0017 -0.0041 0.0249 ( 50.44%) 0.7102* C 4 s( 35.70%)p 1.80( 64.24%)d 0.00( 0.07%) 0.0000 0.5974 -0.0087 -0.0018 0.0000 0.0000 -0.0173 -0.0345 -0.8004 -0.0145 0.0000 0.0000 -0.0030 -0.0048 0.0249 22. (1.66611) BD ( 2) C 3- C 4 ( 49.56%) 0.7040* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0123 0.0000 0.0000 0.0000 0.0000 0.0107 0.0183 0.0000 0.0000 0.0000 ( 50.44%) 0.7102* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0116 0.0000 0.0000 0.0000 0.0000 0.0126 -0.0177 0.0000 0.0000 0.0000 23. (1.98220) BD ( 1) C 3- H 10 ( 62.26%) 0.7891* C 3 s( 29.09%)p 2.43( 70.83%)d 0.00( 0.07%) 0.0000 0.5392 0.0128 0.0011 0.0000 0.0000 -0.7301 0.0137 -0.4184 0.0070 0.0000 0.0000 0.0192 -0.0194 -0.0022 ( 37.74%) 0.6143* H 10 s(100.00%) 1.0000 0.0015 24. (1.98205) BD ( 1) C 4- C 5 ( 49.11%) 0.7008* C 4 s( 34.69%)p 1.88( 65.24%)d 0.00( 0.07%) 0.0000 0.5889 -0.0119 -0.0013 0.0000 0.0000 0.6864 -0.0029 0.4243 0.0346 0.0000 0.0000 0.0170 -0.0203 -0.0018 ( 50.89%) 0.7134* C 5 s( 38.81%)p 1.58( 61.13%)d 0.00( 0.06%) 0.0000 0.6230 -0.0038 -0.0019 0.0000 0.0000 -0.7067 -0.0200 -0.3336 0.0153 0.0000 0.0000 0.0145 -0.0187 -0.0016 25. (1.98156) BD ( 1) C 4- H 9 ( 62.81%) 0.7925* C 4 s( 29.55%)p 2.38( 70.38%)d 0.00( 0.07%) 0.0000 0.5433 0.0148 0.0029 0.0000 0.0000 -0.7255 0.0110 0.4210 -0.0131 0.0000 0.0000 -0.0194 -0.0186 -0.0005 ( 37.19%) 0.6099* H 9 s(100.00%) 1.0000 0.0019 26. (1.98205) BD ( 1) C 5- C 6 ( 50.89%) 0.7134* C 5 s( 38.81%)p 1.58( 61.13%)d 0.00( 0.06%) 0.0000 0.6230 -0.0038 -0.0019 0.0000 0.0000 0.7067 0.0200 -0.3336 0.0153 0.0000 0.0000 -0.0145 -0.0187 -0.0016 ( 49.11%) 0.7008* C 6 s( 34.69%)p 1.88( 65.24%)d 0.00( 0.07%) 0.0000 0.5889 -0.0119 -0.0013 0.0000 0.0000 -0.6864 0.0029 0.4243 0.0346 0.0000 0.0000 -0.0170 -0.0203 -0.0018 27. (1.68031) BD ( 2) C 5- C 6 ( 52.51%) 0.7246* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0105 -0.0107 0.0000 0.0000 0.0000 ( 47.49%) 0.6892* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0037 0.0000 0.0000 0.0000 0.0000 -0.0221 -0.0007 0.0000 0.0000 0.0000 28. (1.98938) BD ( 1) C 5-Cl 8 ( 45.06%) 0.6713* C 5 s( 22.28%)p 3.48( 77.51%)d 0.01( 0.22%) 0.0000 0.4719 0.0094 0.0054 0.0000 0.0000 0.0000 0.0000 0.8803 -0.0128 0.0000 0.0000 0.0000 -0.0032 0.0464 ( 54.94%) 0.7412*Cl 8 s( 17.35%)p 4.73( 82.11%)d 0.03( 0.54%) 0.0000 0.0000 0.4140 -0.0464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9046 0.0525 0.0000 0.0000 0.0000 0.0003 0.0732 29. (1.98156) BD ( 1) C 6- H 7 ( 62.81%) 0.7925* C 6 s( 29.55%)p 2.38( 70.38%)d 0.00( 0.07%) 0.0000 0.5433 0.0148 0.0029 0.0000 0.0000 0.7255 -0.0110 0.4210 -0.0131 0.0000 0.0000 0.0194 -0.0186 -0.0005 ( 37.19%) 0.6099* H 7 s(100.00%) 1.0000 0.0019 ---------------- non-Lewis ---------------------------------------------------- 30. (0.01422) BD*( 1) C 1- C 2 ( 49.90%) 0.7064* C 1 s( 35.62%)p 1.81( 64.32%)d 0.00( 0.06%) 0.0000 0.5967 -0.0084 -0.0005 0.0000 0.0000 -0.6816 0.0021 -0.4210 -0.0365 0.0000 0.0000 0.0161 -0.0194 -0.0019 ( 50.10%) -0.7078* C 2 s( 35.29%)p 1.83( 64.64%)d 0.00( 0.07%) 0.0000 0.5940 -0.0082 -0.0005 0.0000 0.0000 0.7062 0.0308 0.3826 -0.0194 0.0000 0.0000 0.0182 -0.0180 0.0009 31. (0.33217) BD*( 2) C 1- C 2 ( 50.42%) 0.7100* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0120 0.0000 0.0000 0.0000 0.0000 -0.0208 0.0004 0.0000 0.0000 0.0000 ( 49.58%) -0.7042* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0095 0.0185 0.0000 0.0000 0.0000 32. (0.01509) BD*( 1) C 1- C 6 ( 50.44%) 0.7102* C 1 s( 35.22%)p 1.84( 64.72%)d 0.00( 0.06%) 0.0000 0.5934 -0.0074 -0.0008 0.0000 0.0000 0.0226 0.0320 0.8034 0.0151 0.0000 0.0000 -0.0017 -0.0041 0.0249 ( 49.56%) -0.7040* C 6 s( 35.70%)p 1.80( 64.24%)d 0.00( 0.07%) 0.0000 0.5974 -0.0087 -0.0018 0.0000 0.0000 0.0173 0.0345 -0.8004 -0.0145 0.0000 0.0000 0.0030 -0.0048 0.0249 33. (0.01168) BD*( 1) C 1- H 12 ( 37.74%) 0.6143* C 1 s( 29.09%)p 2.43( 70.83%)d 0.00( 0.07%) 0.0000 -0.5392 -0.0128 -0.0011 0.0000 0.0000 -0.7301 0.0137 0.4184 -0.0070 0.0000 0.0000 0.0192 0.0194 0.0022 ( 62.26%) -0.7891* H 12 s(100.00%) -1.0000 -0.0015 34. (0.01422) BD*( 1) C 2- C 3 ( 50.10%) 0.7078* C 2 s( 35.29%)p 1.83( 64.64%)d 0.00( 0.07%) 0.0000 -0.5940 0.0082 0.0005 0.0000 0.0000 0.7062 0.0308 -0.3826 0.0194 0.0000 0.0000 0.0182 0.0180 -0.0009 ( 49.90%) -0.7064* C 3 s( 35.62%)p 1.81( 64.32%)d 0.00( 0.06%) 0.0000 -0.5967 0.0084 0.0005 0.0000 0.0000 -0.6816 0.0021 0.4210 0.0365 0.0000 0.0000 0.0161 0.0194 0.0019 35. (0.01186) BD*( 1) C 2- H 11 ( 37.80%) 0.6148* C 2 s( 29.35%)p 2.40( 70.58%)d 0.00( 0.07%) 0.0000 -0.5416 -0.0133 -0.0009 0.0000 0.0000 0.0000 0.0000 0.8400 -0.0151 0.0000 0.0000 0.0000 0.0023 -0.0271 ( 62.20%) -0.7887* H 11 s(100.00%) -1.0000 -0.0015 36. (0.01509) BD*( 1) C 3- C 4 ( 50.44%) 0.7102* C 3 s( 35.22%)p 1.84( 64.72%)d 0.00( 0.06%) 0.0000 0.5934 -0.0074 -0.0008 0.0000 0.0000 -0.0226 -0.0320 0.8034 0.0151 0.0000 0.0000 0.0017 -0.0041 0.0249 ( 49.56%) -0.7040* C 4 s( 35.70%)p 1.80( 64.24%)d 0.00( 0.07%) 0.0000 0.5974 -0.0087 -0.0018 0.0000 0.0000 -0.0173 -0.0345 -0.8004 -0.0145 0.0000 0.0000 -0.0030 -0.0048 0.0249 37. (0.32719) BD*( 2) C 3- C 4 ( 50.44%) 0.7102* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0123 0.0000 0.0000 0.0000 0.0000 0.0107 0.0183 0.0000 0.0000 0.0000 ( 49.56%) -0.7040* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0116 0.0000 0.0000 0.0000 0.0000 0.0126 -0.0177 0.0000 0.0000 0.0000 38. (0.01168) BD*( 1) C 3- H 10 ( 37.74%) 0.6143* C 3 s( 29.09%)p 2.43( 70.83%)d 0.00( 0.07%) 0.0000 -0.5392 -0.0128 -0.0011 0.0000 0.0000 0.7301 -0.0137 0.4184 -0.0070 0.0000 0.0000 -0.0192 0.0194 0.0022 ( 62.26%) -0.7891* H 10 s(100.00%) -1.0000 -0.0015 39. (0.02530) BD*( 1) C 4- C 5 ( 50.89%) 0.7134* C 4 s( 34.69%)p 1.88( 65.24%)d 0.00( 0.07%) 0.0000 -0.5889 0.0119 0.0013 0.0000 0.0000 -0.6864 0.0029 -0.4243 -0.0346 0.0000 0.0000 -0.0170 0.0203 0.0018 ( 49.11%) -0.7008* C 5 s( 38.81%)p 1.58( 61.13%)d 0.00( 0.06%) 0.0000 -0.6230 0.0038 0.0019 0.0000 0.0000 0.7067 0.0200 0.3336 -0.0153 0.0000 0.0000 -0.0145 0.0187 0.0016 40. (0.01202) BD*( 1) C 4- H 9 ( 37.19%) 0.6099* C 4 s( 29.55%)p 2.38( 70.38%)d 0.00( 0.07%) 0.0000 -0.5433 -0.0148 -0.0029 0.0000 0.0000 0.7255 -0.0110 -0.4210 0.0131 0.0000 0.0000 0.0194 0.0186 0.0005 ( 62.81%) -0.7925* H 9 s(100.00%) -1.0000 -0.0019 41. (0.02530) BD*( 1) C 5- C 6 ( 49.11%) 0.7008* C 5 s( 38.81%)p 1.58( 61.13%)d 0.00( 0.06%) 0.0000 0.6230 -0.0038 -0.0019 0.0000 0.0000 0.7067 0.0200 -0.3336 0.0153 0.0000 0.0000 -0.0145 -0.0187 -0.0016 ( 50.89%) -0.7134* C 6 s( 34.69%)p 1.88( 65.24%)d 0.00( 0.07%) 0.0000 0.5889 -0.0119 -0.0013 0.0000 0.0000 -0.6864 0.0029 0.4243 0.0346 0.0000 0.0000 -0.0170 -0.0203 -0.0018 42. (0.38919) BD*( 2) C 5- C 6 ( 47.49%) 0.6892* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.9999 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0105 0.0107 0.0000 0.0000 0.0000 ( 52.51%) -0.7246* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0037 0.0000 0.0000 0.0000 0.0000 0.0221 0.0007 0.0000 0.0000 0.0000 43. (0.03045) BD*( 1) C 5-Cl 8 ( 54.94%) 0.7412* C 5 s( 22.28%)p 3.48( 77.51%)d 0.01( 0.22%) 0.0000 0.4719 0.0094 0.0054 0.0000 0.0000 0.0000 0.0000 0.8803 -0.0128 0.0000 0.0000 0.0000 -0.0032 0.0464 ( 45.06%) -0.6713*Cl 8 s( 17.35%)p 4.73( 82.11%)d 0.03( 0.54%) 0.0000 0.0000 0.4140 -0.0464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9046 0.0525 0.0000 0.0000 0.0000 0.0003 0.0732 44. (0.01202) BD*( 1) C 6- H 7 ( 37.19%) 0.6099* C 6 s( 29.55%)p 2.38( 70.38%)d 0.00( 0.07%) 0.0000 -0.5433 -0.0148 -0.0029 0.0000 0.0000 -0.7255 0.0110 -0.4210 0.0131 0.0000 0.0000 -0.0194 0.0186 0.0005 ( 62.81%) -0.7925* H 7 s(100.00%) -1.0000 -0.0019 45. (0.00465) RY ( 1) C 1 s( 0.25%)p99.99( 92.49%)d28.98( 7.26%) 0.0000 -0.0136 0.0451 -0.0170 0.0000 0.0000 0.0284 0.8403 -0.0173 -0.4667 0.0000 0.0000 0.2301 0.0945 0.1035 46. (0.00230) RY ( 2) C 1 s( 0.01%)p 1.00( 98.91%)d 0.01( 1.09%) 0.0000 0.0017 0.0082 -0.0027 0.0000 0.0000 -0.0202 0.4851 -0.0338 0.8673 0.0000 0.0000 0.0422 -0.0452 -0.0838 47. (0.00068) RY ( 3) C 1 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 0.0000 0.0000 0.0000 0.0000 0.0093 -0.0893 0.0000 0.0000 0.0000 0.0000 0.5140 0.8531 0.0000 0.0000 0.0000 48. (0.00035) RY ( 4) C 1 s( 0.00%)p 1.00( 86.73%)d 0.15( 13.27%) 0.0000 0.0000 0.0000 0.0000 0.0056 0.9312 0.0000 0.0000 0.0000 0.0000 -0.2607 0.2545 0.0000 0.0000 0.0000 49. (0.00012) RY ( 5) C 1 s( 3.49%)p 0.32( 1.13%)d27.33( 95.38%) 0.0000 0.0008 0.1797 -0.0509 0.0000 0.0000 0.0114 -0.0539 0.0267 -0.0871 0.0000 0.0000 0.4823 -0.3957 -0.7514 50. (0.00011) RY ( 6) C 1 s( 95.02%)p 0.00( 0.15%)d 0.05( 4.82%) 0.0000 0.0051 0.9101 -0.3492 0.0000 0.0000 -0.0179 -0.0241 0.0035 0.0249 0.0000 0.0000 -0.1520 0.1437 0.0668 51. (0.00004) RY ( 7) C 1 s( 97.84%)p 0.00( 0.08%)d 0.02( 2.08%) 52. (0.00000) RY ( 8) C 1 s( 1.52%)p 4.82( 7.30%)d60.18( 91.19%) 53. (0.00000) RY ( 9) C 1 s( 1.94%)p 0.03( 0.07%)d50.44( 97.99%) 54. (0.00000) RY (10) C 1 s( 0.00%)p 1.00( 12.51%)d 6.99( 87.49%) 55. (0.00445) RY ( 1) C 2 s( 0.15%)p99.99( 92.35%)d50.85( 7.50%) 0.0000 -0.0129 0.0328 -0.0153 0.0000 0.0000 0.0000 0.0000 -0.0328 -0.9605 0.0000 0.0000 0.0000 -0.1129 -0.2495 56. (0.00230) RY ( 2) C 2 s( 0.00%)p 1.00( 98.85%)d 0.01( 1.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0405 0.9934 0.0000 0.0000 0.0000 0.0000 -0.1071 0.0000 0.0000 57. (0.00061) RY ( 3) C 2 s( 0.00%)p 1.00( 4.63%)d20.59( 95.37%) 0.0000 0.0000 0.0000 0.0000 -0.0076 0.2151 0.0000 0.0000 0.0000 0.0000 0.9742 0.0684 0.0000 0.0000 0.0000 58. (0.00047) RY ( 4) C 2 s( 0.00%)p 1.00( 86.13%)d 0.16( 13.87%) 0.0000 0.0000 0.0000 0.0000 0.0091 0.9280 0.0000 0.0000 0.0000 0.0000 -0.2256 0.2962 0.0000 0.0000 0.0000 59. (0.00012) RY ( 5) C 2 s( 0.00%)p 1.00( 1.21%)d81.50( 98.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0302 0.1059 0.0000 0.0000 0.0000 0.0000 0.9939 0.0000 0.0000 60. (0.00010) RY ( 6) C 2 s( 98.05%)p 0.00( 0.11%)d 0.02( 1.84%) 0.0000 0.0062 0.9351 -0.3257 0.0000 0.0000 0.0000 0.0000 0.0177 0.0278 0.0000 0.0000 0.0000 0.1329 -0.0270 61. (0.00004) RY ( 7) C 2 s( 98.63%)p 0.00( 0.02%)d 0.01( 1.35%) 62. (0.00000) RY ( 8) C 2 s( 0.66%)p11.33( 7.45%)d99.99( 91.89%) 63. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 9.28%)d 9.78( 90.72%) 64. (0.00000) RY (10) C 2 s( 2.58%)p 0.05( 0.14%)d37.70( 97.28%) 65. (0.00465) RY ( 1) C 3 s( 0.25%)p99.99( 92.49%)d28.98( 7.26%) 0.0000 -0.0136 0.0451 -0.0170 0.0000 0.0000 -0.0284 -0.8403 -0.0173 -0.4667 0.0000 0.0000 -0.2301 0.0945 0.1035 66. (0.00230) RY ( 2) C 3 s( 0.01%)p 1.00( 98.91%)d 0.01( 1.09%) 0.0000 0.0017 0.0082 -0.0027 0.0000 0.0000 0.0202 -0.4851 -0.0338 0.8673 0.0000 0.0000 -0.0422 -0.0452 -0.0838 67. (0.00068) RY ( 3) C 3 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 -0.0105 0.0594 0.0000 0.0000 0.0000 0.0000 -0.4666 0.8824 0.0000 0.0000 0.0000 68. (0.00035) RY ( 4) C 3 s( 0.00%)p 1.00( 87.19%)d 0.15( 12.81%) 0.0000 0.0000 0.0000 0.0000 0.0058 0.9337 0.0000 0.0000 0.0000 0.0000 0.3386 0.1162 0.0000 0.0000 0.0000 69. (0.00012) RY ( 5) C 3 s( 3.49%)p 0.32( 1.13%)d27.33( 95.38%) 0.0000 0.0008 0.1797 -0.0509 0.0000 0.0000 -0.0114 0.0539 0.0267 -0.0871 0.0000 0.0000 -0.4823 -0.3957 -0.7514 70. (0.00011) RY ( 6) C 3 s( 95.02%)p 0.00( 0.15%)d 0.05( 4.82%) 0.0000 0.0051 0.9101 -0.3492 0.0000 0.0000 0.0179 0.0241 0.0035 0.0249 0.0000 0.0000 0.1520 0.1437 0.0668 71. (0.00004) RY ( 7) C 3 s( 97.84%)p 0.00( 0.08%)d 0.02( 2.08%) 72. (0.00000) RY ( 8) C 3 s( 1.52%)p 4.82( 7.30%)d60.18( 91.19%) 73. (0.00000) RY ( 9) C 3 s( 1.94%)p 0.03( 0.07%)d50.44( 97.99%) 74. (0.00000) RY (10) C 3 s( 0.00%)p 1.00( 12.49%)d 7.00( 87.51%) 75. (0.00463) RY ( 1) C 4 s( 0.29%)p99.99( 94.37%)d18.49( 5.34%) 0.0000 0.0128 0.0514 0.0094 0.0000 0.0000 0.0364 0.6466 -0.0080 -0.7240 0.0000 0.0000 -0.1985 -0.0831 -0.0844 76. (0.00262) RY ( 2) C 4 s( 0.02%)p99.99( 97.42%)d99.99( 2.56%) 0.0000 0.0081 -0.0061 0.0101 0.0000 0.0000 -0.0120 0.7190 -0.0349 0.6752 0.0000 0.0000 -0.1511 0.0197 0.0488 77. (0.00075) RY ( 3) C 4 s( 0.00%)p 1.00( 54.94%)d 0.82( 45.06%) 0.0000 0.0000 0.0000 0.0000 0.0128 0.7411 0.0000 0.0000 0.0000 0.0000 0.4121 0.5299 0.0000 0.0000 0.0000 78. (0.00049) RY ( 4) C 4 s( 83.04%)p 0.01( 0.69%)d 0.20( 16.27%) 0.0000 0.0027 0.8900 -0.1954 0.0000 0.0000 0.0099 -0.0134 -0.0177 0.0797 0.0000 0.0000 0.1147 -0.2051 -0.3278 79. (0.00046) RY ( 5) C 4 s( 0.00%)p 1.00( 41.42%)d 1.41( 58.58%) 0.0000 0.0000 0.0000 0.0000 0.0029 -0.6436 0.0000 0.0000 0.0000 0.0000 0.2115 0.7356 0.0000 0.0000 0.0000 80. (0.00009) RY ( 6) C 4 s( 20.32%)p 0.08( 1.62%)d 3.84( 78.06%) 81. (0.00003) RY ( 7) C 4 s( 91.82%)p 0.01( 0.52%)d 0.08( 7.66%) 82. (0.00003) RY ( 8) C 4 s( 0.00%)p 1.00( 3.69%)d26.13( 96.31%) 83. (0.00002) RY ( 9) C 4 s( 3.31%)p 1.66( 5.51%)d27.56( 91.18%) 84. (0.00000) RY (10) C 4 s( 1.27%)p 0.01( 0.01%)d77.49( 98.72%) 85. (0.00682) RY ( 1) C 5 s( 0.26%)p99.99( 93.60%)d23.64( 6.14%) 0.0000 0.0100 -0.0301 0.0399 0.0000 0.0000 0.0000 0.0000 -0.0314 -0.9669 0.0000 0.0000 0.0000 0.0838 0.2333 86. (0.00680) RY ( 2) C 5 s( 0.00%)p 1.00( 96.09%)d 0.04( 3.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0317 0.9798 0.0000 0.0000 0.0000 0.0000 -0.1976 0.0000 0.0000 87. (0.00184) RY ( 3) C 5 s( 0.00%)p 1.00( 45.44%)d 1.20( 54.56%) 0.0000 0.0000 0.0000 0.0000 0.0064 -0.6741 0.0000 0.0000 0.0000 0.0000 -0.0736 0.7349 0.0000 0.0000 0.0000 88. (0.00079) RY ( 4) C 5 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 0.0000 0.0000 0.0000 0.0000 -0.0100 -0.0451 0.0000 0.0000 0.0000 0.0000 0.9972 0.0586 0.0000 0.0000 0.0000 89. (0.00054) RY ( 5) C 5 s( 55.25%)p 0.07( 3.70%)d 0.74( 41.05%) 0.0000 0.0115 0.7323 -0.1269 0.0000 0.0000 0.0000 0.0000 0.0163 -0.1917 0.0000 0.0000 0.0000 -0.1491 -0.6231 90. (0.00051) RY ( 6) C 5 s( 0.00%)p 1.00( 3.95%)d24.33( 96.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0145 0.1982 0.0000 0.0000 0.0000 0.0000 0.9801 0.0000 0.0000 91. (0.00010) RY ( 7) C 5 s( 43.85%)p 0.06( 2.65%)d 1.22( 53.50%) 92. (0.00005) RY ( 8) C 5 s( 96.96%)p 0.00( 0.23%)d 0.03( 2.81%) 93. (0.00003) RY ( 9) C 5 s( 0.00%)p 1.00( 54.37%)d 0.84( 45.63%) 94. (0.00000) RY (10) C 5 s( 3.78%)p 0.00( 0.01%)d25.44( 96.21%) 95. (0.00463) RY ( 1) C 6 s( 0.29%)p99.99( 94.37%)d18.49( 5.34%) 0.0000 0.0128 0.0514 0.0094 0.0000 0.0000 -0.0364 -0.6466 -0.0080 -0.7240 0.0000 0.0000 0.1985 -0.0831 -0.0844 96. (0.00262) RY ( 2) C 6 s( 0.02%)p99.99( 97.42%)d99.99( 2.56%) 0.0000 0.0081 -0.0061 0.0101 0.0000 0.0000 0.0120 -0.7190 -0.0349 0.6752 0.0000 0.0000 0.1511 0.0197 0.0488 97. (0.00088) RY ( 3) C 6 s( 0.00%)p 1.00( 58.14%)d 0.72( 41.86%) 0.0000 0.0000 0.0000 0.0000 -0.0057 0.7624 0.0000 0.0000 0.0000 0.0000 -0.4023 0.5068 0.0000 0.0000 0.0000 98. (0.00049) RY ( 4) C 6 s( 83.04%)p 0.01( 0.69%)d 0.20( 16.27%) 0.0000 0.0027 0.8900 -0.1954 0.0000 0.0000 -0.0099 0.0134 -0.0177 0.0797 0.0000 0.0000 -0.1147 -0.2051 -0.3278 99. (0.00041) RY ( 5) C 6 s( 0.00%)p 1.00( 38.31%)d 1.61( 61.69%) 0.0000 0.0000 0.0000 0.0000 -0.0067 -0.6189 0.0000 0.0000 0.0000 0.0000 -0.2251 0.7525 0.0000 0.0000 0.0000 100. (0.00009) RY ( 6) C 6 s( 20.32%)p 0.08( 1.62%)d 3.84( 78.06%) 101. (0.00003) RY ( 7) C 6 s( 91.82%)p 0.01( 0.52%)d 0.08( 7.66%) 102. (0.00003) RY ( 8) C 6 s( 0.00%)p 1.00( 3.60%)d26.77( 96.40%) 103. (0.00002) RY ( 9) C 6 s( 3.31%)p 1.66( 5.51%)d27.56( 91.18%) 104. (0.00000) RY (10) C 6 s( 1.27%)p 0.01( 0.01%)d77.49( 98.72%) 105. (0.00102) RY ( 1) H 7 s(100.00%) -0.0019 1.0000 106. (0.00282) RY ( 1)Cl 8 s( 0.00%)p 1.00( 33.47%)d 1.99( 66.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0038 0.5785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8157 0.0000 0.0000 0.0000 107. (0.00180) RY ( 2)Cl 8 s( 0.00%)p 1.00( 55.27%)d 0.81( 44.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0018 0.7435 0.0000 0.0000 0.0000 0.0000 0.0000 0.6688 0.0000 0.0000 108. (0.00060) RY ( 3)Cl 8 s( 12.23%)p 5.21( 63.67%)d 1.97( 24.10%) 0.0000 0.0000 0.0221 0.3468 -0.0390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0928 -0.7925 0.0000 0.0000 0.0000 0.0792 -0.4844 109. (0.00003) RY ( 4)Cl 8 s( 2.11%)p 3.66( 7.73%)d42.68( 90.16%) 110. (0.00002) RY ( 5)Cl 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 111. (0.00001) RY ( 6)Cl 8 s( 0.00%)p 1.00( 66.56%)d 0.50( 33.44%) 112. (0.00001) RY ( 7)Cl 8 s( 0.00%)p 1.00( 44.75%)d 1.23( 55.25%) 113. (0.00000) RY ( 8)Cl 8 s( 60.97%)p 0.00( 0.13%)d 0.64( 38.90%) 114. (0.00000) RY ( 9)Cl 8 s( 35.75%)p 0.71( 25.56%)d 1.08( 38.70%) 115. (0.00000) RY (10)Cl 8 s( 88.77%)p 0.04( 3.62%)d 0.09( 7.60%) 116. (0.00102) RY ( 1) H 9 s(100.00%) -0.0019 1.0000 117. (0.00079) RY ( 1) H 10 s(100.00%) -0.0015 1.0000 118. (0.00078) RY ( 1) H 11 s(100.00%) -0.0015 1.0000 119. (0.00079) RY ( 1) H 12 s(100.00%) -0.0015 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 13. LP ( 2)Cl 8 -- -- 91.6 90.0 -- -- -- -- 14. LP ( 3)Cl 8 -- -- 92.0 180.0 -- -- -- -- 15. BD ( 1) C 1- C 2 120.1 270.0 121.9 270.0 1.8 61.6 90.0 1.8 16. BD ( 2) C 1- C 2 120.1 270.0 90.1 180.7 89.3 89.4 179.6 89.4 17. BD ( 1) C 1- C 6 0.3 90.0 1.8 90.0 1.5 179.1 90.0 1.2 19. BD ( 1) C 2- C 3 59.9 270.0 61.6 270.0 1.8 121.9 90.0 1.8 21. BD ( 1) C 3- C 4 0.3 270.0 1.8 270.0 1.5 179.1 270.0 1.2 22. BD ( 2) C 3- C 4 0.3 270.0 89.3 179.7 89.3 90.6 179.7 89.4 24. BD ( 1) C 4- C 5 60.7 90.0 58.2 90.0 2.5 115.6 270.0 3.7 26. BD ( 1) C 5- C 6 119.3 90.0 115.6 90.0 3.7 58.2 270.0 2.5 27. BD ( 2) C 5- C 6 119.3 90.0 90.3 179.6 89.5 89.9 180.7 89.3 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 12. LP ( 1)Cl 8 39. BD*( 1) C 4- C 5 0.73 1.24 0.027 12. LP ( 1)Cl 8 41. BD*( 1) C 5- C 6 0.73 1.24 0.027 12. LP ( 1)Cl 8 85. RY ( 1) C 5 1.86 1.81 0.052 13. LP ( 2)Cl 8 39. BD*( 1) C 4- C 5 3.78 0.87 0.051 13. LP ( 2)Cl 8 41. BD*( 1) C 5- C 6 3.78 0.87 0.051 13. LP ( 2)Cl 8 86. RY ( 2) C 5 1.31 1.14 0.035 14. LP ( 3)Cl 8 42. BD*( 2) C 5- C 6 14.00 0.32 0.060 14. LP ( 3)Cl 8 87. RY ( 3) C 5 0.83 1.55 0.032 15. BD ( 1) C 1- C 2 32. BD*( 1) C 1- C 6 1.53 1.17 0.038 15. BD ( 1) C 1- C 2 33. BD*( 1) C 1- H 12 1.05 1.06 0.030 15. BD ( 1) C 1- C 2 34. BD*( 1) C 2- C 3 1.53 1.17 0.038 15. BD ( 1) C 1- C 2 35. BD*( 1) C 2- H 11 1.03 1.07 0.029 15. BD ( 1) C 1- C 2 38. BD*( 1) C 3- H 10 1.93 1.06 0.040 15. BD ( 1) C 1- C 2 44. BD*( 1) C 6- H 7 1.88 1.06 0.040 15. BD ( 1) C 1- C 2 65. RY ( 1) C 3 0.96 1.85 0.038 15. BD ( 1) C 1- C 2 66. RY ( 2) C 3 0.90 1.30 0.031 15. BD ( 1) C 1- C 2 95. RY ( 1) C 6 0.54 1.77 0.028 15. BD ( 1) C 1- C 2 96. RY ( 2) C 6 1.49 1.35 0.040 16. BD ( 2) C 1- C 2 37. BD*( 2) C 3- C 4 21.09 0.28 0.069 16. BD ( 2) C 1- C 2 42. BD*( 2) C 5- C 6 22.03 0.27 0.068 16. BD ( 2) C 1- C 2 68. RY ( 4) C 3 1.66 0.98 0.036 16. BD ( 2) C 1- C 2 99. RY ( 5) C 6 1.40 1.66 0.043 17. BD ( 1) C 1- C 6 30. BD*( 1) C 1- C 2 1.53 1.17 0.038 17. BD ( 1) C 1- C 6 33. BD*( 1) C 1- H 12 0.94 1.06 0.028 17. BD ( 1) C 1- C 6 35. BD*( 1) C 2- H 11 1.84 1.07 0.040 17. BD ( 1) C 1- C 6 41. BD*( 1) C 5- C 6 1.88 1.15 0.042 17. BD ( 1) C 1- C 6 43. BD*( 1) C 5-Cl 8 4.05 0.74 0.049 17. BD ( 1) C 1- C 6 44. BD*( 1) C 6- H 7 1.12 1.06 0.031 17. BD ( 1) C 1- C 6 55. RY ( 1) C 2 0.94 1.85 0.037 17. BD ( 1) C 1- C 6 56. RY ( 2) C 2 0.88 1.30 0.030 17. BD ( 1) C 1- C 6 85. RY ( 1) C 5 1.00 1.72 0.037 17. BD ( 1) C 1- C 6 86. RY ( 2) C 5 0.98 1.43 0.033 18. BD ( 1) C 1- H 12 34. BD*( 1) C 2- C 3 3.07 1.07 0.051 18. BD ( 1) C 1- H 12 41. BD*( 1) C 5- C 6 3.30 1.05 0.053 18. BD ( 1) C 1- H 12 55. RY ( 1) C 2 0.91 1.75 0.036 18. BD ( 1) C 1- H 12 95. RY ( 1) C 6 0.70 1.67 0.031 19. BD ( 1) C 2- C 3 30. BD*( 1) C 1- C 2 1.53 1.17 0.038 19. BD ( 1) C 2- C 3 33. BD*( 1) C 1- H 12 1.93 1.06 0.040 19. BD ( 1) C 2- C 3 35. BD*( 1) C 2- H 11 1.03 1.07 0.029 19. BD ( 1) C 2- C 3 36. BD*( 1) C 3- C 4 1.53 1.17 0.038 19. BD ( 1) C 2- C 3 38. BD*( 1) C 3- H 10 1.05 1.06 0.030 19. BD ( 1) C 2- C 3 40. BD*( 1) C 4- H 9 1.88 1.06 0.040 19. BD ( 1) C 2- C 3 45. RY ( 1) C 1 0.96 1.85 0.038 19. BD ( 1) C 2- C 3 46. RY ( 2) C 1 0.90 1.30 0.031 19. BD ( 1) C 2- C 3 75. RY ( 1) C 4 0.54 1.77 0.028 19. BD ( 1) C 2- C 3 76. RY ( 2) C 4 1.49 1.35 0.040 20. BD ( 1) C 2- H 11 32. BD*( 1) C 1- C 6 3.14 1.07 0.052 20. BD ( 1) C 2- H 11 36. BD*( 1) C 3- C 4 3.14 1.07 0.052 20. BD ( 1) C 2- H 11 45. RY ( 1) C 1 0.92 1.75 0.036 20. BD ( 1) C 2- H 11 65. RY ( 1) C 3 0.92 1.75 0.036 21. BD ( 1) C 3- C 4 34. BD*( 1) C 2- C 3 1.53 1.17 0.038 21. BD ( 1) C 3- C 4 35. BD*( 1) C 2- H 11 1.84 1.07 0.040 21. BD ( 1) C 3- C 4 38. BD*( 1) C 3- H 10 0.94 1.06 0.028 21. BD ( 1) C 3- C 4 39. BD*( 1) C 4- C 5 1.88 1.15 0.042 21. BD ( 1) C 3- C 4 40. BD*( 1) C 4- H 9 1.12 1.06 0.031 21. BD ( 1) C 3- C 4 43. BD*( 1) C 5-Cl 8 4.05 0.74 0.049 21. BD ( 1) C 3- C 4 55. RY ( 1) C 2 0.94 1.85 0.037 21. BD ( 1) C 3- C 4 56. RY ( 2) C 2 0.88 1.30 0.030 21. BD ( 1) C 3- C 4 85. RY ( 1) C 5 1.00 1.72 0.037 21. BD ( 1) C 3- C 4 86. RY ( 2) C 5 0.98 1.43 0.033 22. BD ( 2) C 3- C 4 31. BD*( 2) C 1- C 2 19.67 0.28 0.067 22. BD ( 2) C 3- C 4 42. BD*( 2) C 5- C 6 21.47 0.27 0.068 22. BD ( 2) C 3- C 4 58. RY ( 4) C 2 1.90 1.01 0.039 22. BD ( 2) C 3- C 4 77. RY ( 3) C 4 0.61 1.45 0.027 22. BD ( 2) C 3- C 4 87. RY ( 3) C 5 0.66 1.49 0.028 22. BD ( 2) C 3- C 4 88. RY ( 4) C 5 0.63 2.17 0.033 23. BD ( 1) C 3- H 10 30. BD*( 1) C 1- C 2 3.07 1.07 0.051 23. BD ( 1) C 3- H 10 39. BD*( 1) C 4- C 5 3.30 1.05 0.053 23. BD ( 1) C 3- H 10 55. RY ( 1) C 2 0.91 1.75 0.036 23. BD ( 1) C 3- H 10 75. RY ( 1) C 4 0.70 1.67 0.031 24. BD ( 1) C 4- C 5 36. BD*( 1) C 3- C 4 1.56 1.19 0.038 24. BD ( 1) C 4- C 5 38. BD*( 1) C 3- H 10 1.65 1.09 0.038 24. BD ( 1) C 4- C 5 40. BD*( 1) C 4- H 9 1.35 1.09 0.034 24. BD ( 1) C 4- C 5 41. BD*( 1) C 5- C 6 2.44 1.18 0.048 24. BD ( 1) C 4- C 5 44. BD*( 1) C 6- H 7 1.70 1.09 0.038 24. BD ( 1) C 4- C 5 65. RY ( 1) C 3 1.08 1.88 0.040 24. BD ( 1) C 4- C 5 66. RY ( 2) C 3 0.84 1.33 0.030 24. BD ( 1) C 4- C 5 95. RY ( 1) C 6 1.13 1.80 0.040 25. BD ( 1) C 4- H 9 34. BD*( 1) C 2- C 3 2.96 1.07 0.050 25. BD ( 1) C 4- H 9 36. BD*( 1) C 3- C 4 0.58 1.07 0.022 25. BD ( 1) C 4- H 9 39. BD*( 1) C 4- C 5 0.53 1.06 0.021 25. BD ( 1) C 4- H 9 41. BD*( 1) C 5- C 6 3.36 1.06 0.053 25. BD ( 1) C 4- H 9 43. BD*( 1) C 5-Cl 8 0.62 0.64 0.018 25. BD ( 1) C 4- H 9 65. RY ( 1) C 3 0.88 1.75 0.035 25. BD ( 1) C 4- H 9 85. RY ( 1) C 5 1.16 1.62 0.039 26. BD ( 1) C 5- C 6 32. BD*( 1) C 1- C 6 1.56 1.19 0.038 26. BD ( 1) C 5- C 6 33. BD*( 1) C 1- H 12 1.65 1.09 0.038 26. BD ( 1) C 5- C 6 39. BD*( 1) C 4- C 5 2.44 1.18 0.048 26. BD ( 1) C 5- C 6 40. BD*( 1) C 4- H 9 1.70 1.09 0.038 26. BD ( 1) C 5- C 6 44. BD*( 1) C 6- H 7 1.35 1.09 0.034 26. BD ( 1) C 5- C 6 45. RY ( 1) C 1 1.08 1.88 0.040 26. BD ( 1) C 5- C 6 46. RY ( 2) C 1 0.84 1.33 0.030 26. BD ( 1) C 5- C 6 75. RY ( 1) C 4 1.13 1.80 0.040 27. BD ( 2) C 5- C 6 31. BD*( 2) C 1- C 2 18.83 0.30 0.067 27. BD ( 2) C 5- C 6 37. BD*( 2) C 3- C 4 19.40 0.30 0.068 27. BD ( 2) C 5- C 6 48. RY ( 4) C 1 1.61 1.00 0.036 27. BD ( 2) C 5- C 6 77. RY ( 3) C 4 1.78 1.46 0.046 27. BD ( 2) C 5- C 6 99. RY ( 5) C 6 0.54 1.67 0.027 27. BD ( 2) C 5- C 6 106. RY ( 1)Cl 8 2.04 0.99 0.040 28. BD ( 1) C 5-Cl 8 32. BD*( 1) C 1- C 6 2.05 1.18 0.044 28. BD ( 1) C 5-Cl 8 36. BD*( 1) C 3- C 4 2.05 1.18 0.044 28. BD ( 1) C 5-Cl 8 75. RY ( 1) C 4 1.03 1.79 0.038 28. BD ( 1) C 5-Cl 8 95. RY ( 1) C 6 1.03 1.79 0.038 29. BD ( 1) C 6- H 7 30. BD*( 1) C 1- C 2 2.96 1.07 0.050 29. BD ( 1) C 6- H 7 32. BD*( 1) C 1- C 6 0.58 1.07 0.022 29. BD ( 1) C 6- H 7 39. BD*( 1) C 4- C 5 3.36 1.06 0.053 29. BD ( 1) C 6- H 7 41. BD*( 1) C 5- C 6 0.53 1.06 0.021 29. BD ( 1) C 6- H 7 43. BD*( 1) C 5-Cl 8 0.62 0.64 0.018 29. BD ( 1) C 6- H 7 45. RY ( 1) C 1 0.88 1.75 0.035 29. BD ( 1) C 6- H 7 85. RY ( 1) C 5 1.16 1.62 0.039 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H5Cl) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.20352 2. CR ( 1) C 2 2.00000 -10.20011 3. CR ( 1) C 3 2.00000 -10.20352 4. CR ( 1) C 4 2.00000 -10.20465 5. CR ( 1) C 5 2.00000 -10.25364 6. CR ( 1) C 6 2.00000 -10.20465 7. CR ( 1)Cl 8 2.00000 -101.50810 8. CR ( 2)Cl 8 2.00000 -9.50151 9. CR ( 3)Cl 8 2.00000 -7.21736 10. CR ( 4)Cl 8 1.99999 -7.21703 11. CR ( 5)Cl 8 1.99998 -7.22701 12. LP ( 1)Cl 8 1.99385 -0.68162 85(v),39(v),41(v) 13. LP ( 2)Cl 8 1.97340 -0.31135 39(v),41(v),86(v) 14. LP ( 3)Cl 8 1.93327 -0.31027 42(v),87(v) 15. BD ( 1) C 1- C 2 1.98169 -0.59162 38(v),44(v),34(g),32(g) 96(v),33(g),35(g),65(v) 66(v),95(v) 16. BD ( 2) C 1- C 2 1.66054 -0.25127 42(v),37(v),68(v),99(v) 17. BD ( 1) C 1- C 6 1.97372 -0.59271 43(v),41(g),35(v),30(g) 44(g),85(v),86(v),33(g) 55(v),56(v) 18. BD ( 1) C 1- H 12 1.98220 -0.49278 41(v),34(v),55(v),95(v) 19. BD ( 1) C 2- C 3 1.98169 -0.59162 33(v),40(v),30(g),36(g) 76(v),38(g),35(g),45(v) 46(v),75(v) 20. BD ( 1) C 2- H 11 1.98320 -0.49178 32(v),36(v),45(v),65(v) 21. BD ( 1) C 3- C 4 1.97372 -0.59271 43(v),39(g),35(v),34(g) 40(g),85(v),86(v),38(g) 55(v),56(v) 22. BD ( 2) C 3- C 4 1.66611 -0.25330 42(v),31(v),58(v),87(v) 88(v),77(g) 23. BD ( 1) C 3- H 10 1.98220 -0.49278 39(v),30(v),55(v),75(v) 24. BD ( 1) C 4- C 5 1.98205 -0.61722 41(g),44(v),38(v),36(g) 40(g),95(v),65(v),66(v) 25. BD ( 1) C 4- H 9 1.98156 -0.49463 41(v),34(v),85(v),65(v) 43(v),36(g),39(g) 26. BD ( 1) C 5- C 6 1.98205 -0.61722 39(g),40(v),33(v),32(g) 44(g),75(v),45(v),46(v) 27. BD ( 2) C 5- C 6 1.68031 -0.26725 37(v),31(v),106(v),77(v) 48(v),99(g) 28. BD ( 1) C 5-Cl 8 1.98938 -0.60991 32(v),36(v),75(v),95(v) 29. BD ( 1) C 6- H 7 1.98156 -0.49463 39(v),30(v),85(v),45(v) 43(v),32(g),41(g) ------ non-Lewis ---------------------------------- 30. BD*( 1) C 1- C 2 0.01422 0.57491 31. BD*( 2) C 1- C 2 0.33217 0.02948 32. BD*( 1) C 1- C 6 0.01509 0.57380 33. BD*( 1) C 1- H 12 0.01168 0.47206 34. BD*( 1) C 2- C 3 0.01422 0.57491 35. BD*( 1) C 2- H 11 0.01186 0.47359 36. BD*( 1) C 3- C 4 0.01509 0.57380 37. BD*( 2) C 3- C 4 0.32719 0.02804 38. BD*( 1) C 3- H 10 0.01168 0.47206 39. BD*( 1) C 4- C 5 0.02530 0.56194 40. BD*( 1) C 4- H 9 0.01202 0.47189 41. BD*( 1) C 5- C 6 0.02530 0.56194 42. BD*( 2) C 5- C 6 0.38919 0.01445 43. BD*( 1) C 5-Cl 8 0.03045 0.14714 44. BD*( 1) C 6- H 7 0.01202 0.47189 45. RY ( 1) C 1 0.00465 1.25891 46. RY ( 2) C 1 0.00230 0.70987 47. RY ( 3) C 1 0.00068 1.93105 48. RY ( 4) C 1 0.00035 0.73748 49. RY ( 5) C 1 0.00012 2.29571 50. RY ( 6) C 1 0.00011 1.05463 51. RY ( 7) C 1 0.00004 4.19111 52. RY ( 8) C 1 0.00000 2.21591 53. RY ( 9) C 1 0.00000 2.27081 54. RY (10) C 1 0.00000 1.67544 55. RY ( 1) C 2 0.00445 1.26054 56. RY ( 2) C 2 0.00230 0.70714 57. RY ( 3) C 2 0.00061 1.87331 58. RY ( 4) C 2 0.00047 0.75768 59. RY ( 5) C 2 0.00012 2.34262 60. RY ( 6) C 2 0.00010 0.97888 61. RY ( 7) C 2 0.00004 4.21476 62. RY ( 8) C 2 0.00000 2.20946 63. RY ( 9) C 2 0.00000 1.71205 64. RY (10) C 2 0.00000 2.27182 65. RY ( 1) C 3 0.00465 1.25891 66. RY ( 2) C 3 0.00230 0.70987 67. RY ( 3) C 3 0.00068 1.93699 68. RY ( 4) C 3 0.00035 0.73138 69. RY ( 5) C 3 0.00012 2.29571 70. RY ( 6) C 3 0.00011 1.05463 71. RY ( 7) C 3 0.00004 4.19111 72. RY ( 8) C 3 0.00000 2.21591 73. RY ( 9) C 3 0.00000 2.27081 74. RY (10) C 3 0.00000 1.67561 75. RY ( 1) C 4 0.00463 1.18216 76. RY ( 2) C 4 0.00262 0.75466 77. RY ( 3) C 4 0.00075 1.19530 78. RY ( 4) C 4 0.00049 1.27184 79. RY ( 5) C 4 0.00046 1.36293 80. RY ( 6) C 4 0.00009 2.34625 81. RY ( 7) C 4 0.00003 3.94334 82. RY ( 8) C 4 0.00003 1.76603 83. RY ( 9) C 4 0.00002 2.13808 84. RY (10) C 4 0.00000 2.31392 85. RY ( 1) C 5 0.00682 1.12665 86. RY ( 2) C 5 0.00680 0.83341 87. RY ( 3) C 5 0.00184 1.23994 88. RY ( 4) C 5 0.00079 1.91850 89. RY ( 5) C 5 0.00054 1.34598 90. RY ( 6) C 5 0.00051 2.35738 91. RY ( 7) C 5 0.00010 1.70721 92. RY ( 8) C 5 0.00005 4.15127 93. RY ( 9) C 5 0.00003 1.18344 94. RY (10) C 5 0.00000 2.30791 95. RY ( 1) C 6 0.00463 1.18216 96. RY ( 2) C 6 0.00262 0.75466 97. RY ( 3) C 6 0.00088 1.15109 98. RY ( 4) C 6 0.00049 1.27184 99. RY ( 5) C 6 0.00041 1.40536 100. RY ( 6) C 6 0.00009 2.34625 101. RY ( 7) C 6 0.00003 3.94334 102. RY ( 8) C 6 0.00003 1.76683 103. RY ( 9) C 6 0.00002 2.13808 104. RY (10) C 6 0.00000 2.31392 105. RY ( 1) H 7 0.00102 0.57318 106. RY ( 1)Cl 8 0.00282 0.72313 107. RY ( 2)Cl 8 0.00180 0.69141 108. RY ( 3)Cl 8 0.00060 0.50670 109. RY ( 4)Cl 8 0.00003 0.94237 110. RY ( 5)Cl 8 0.00002 0.87340 111. RY ( 6)Cl 8 0.00001 0.69079 112. RY ( 7)Cl 8 0.00001 0.90665 113. RY ( 8)Cl 8 0.00000 1.11450 114. RY ( 9)Cl 8 0.00000 0.90514 115. RY (10)Cl 8 0.00000 3.91565 116. RY ( 1) H 9 0.00102 0.57318 117. RY ( 1) H 10 0.00079 0.56777 118. RY ( 1) H 11 0.00078 0.56785 119. RY ( 1) H 12 0.00079 0.56777 ------------------------------- Total Lewis 56.68243 ( 97.7283%) Valence non-Lewis 1.24748 ( 2.1508%) Rydberg non-Lewis 0.07009 ( 0.1208%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 8 3 END BOND D 1 2 S 1 6 S 1 12 S 2 3 S 2 11 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2v symmetry, 4 symmetry operator(s), 2 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.06908691 2 2 0 98 0 1.500 1.275 2 26/76 0.06839059 25 106 0 0 0 0.066 0.030 QPNRT(26/76): D(0)=0.10526362; D(w)=0.06839059; dbmax=0.066; dbrms=0.030 Timing(sec): search=1.00; Gram matrix=0.10; minimize=0.00; other=0.13 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 ---- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 2 0 0 0 0 0 1 2. C 1 0 2 0 0 0 0 0 0 0 1 0 3. C 0 2 0 1 0 0 0 0 0 1 0 0 4. C 0 0 1 0 2 0 0 0 1 0 0 0 5. C 0 0 0 2 0 1 0 1 0 0 0 0 6. C 2 0 0 0 1 0 1 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 8. Cl 0 0 0 0 1 0 0 3 0 0 0 0 9. H 0 0 0 1 0 0 0 0 0 0 0 0 10. H 0 0 1 0 0 0 0 0 0 0 0 0 11. H 0 1 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 38.77 2 38.77 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6 3 1.99 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5-Cl 8), Cl 8 4 1.99 ( C 3- C 4), C 4- C 5, ( C 5-Cl 8), Cl 8 5 1.32 ( C 3- C 4), C 4- C 5, ( C 5-Cl 8), C 3 6 1.32 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5-Cl 8), C 1 7 1.25 C 4- C 5, ( C 4- H 9), ( C 5- C 6), C 6 8 1.25 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), C 4 9 1.23 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 10), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5 10 1.23 C 1- C 6, ( C 1- H 12), ( C 5- C 6), C 5 11 1.01 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 12), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, H 12 12 1.01 ( C 1- C 2), C 2- C 3, ( C 3- H 10), H 10 13 1.00 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), ( C 2- H 11), C 3- C 4, ( C 4- C 5), C 5- C 6, H 11 14 1.00 C 2- C 3, ( C 2- H 11), ( C 3- C 4), H 11 15 0.84 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 12), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 3 16 0.84 ( C 1- C 2), C 2- C 3, ( C 3- H 10), C 1 17 0.80 C 4- C 5, ( C 4- H 9), ( C 5- C 6), H 9 18 0.80 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), H 7 19 0.78 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 9), C 5- C 6, C 2 20 0.78 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 21 0.48 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 9), C 5- C 6, H 9 22 0.48 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 23 0.33 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 10), ( C 4- C 5), ( C 4- C 5), C 5- C 6, H 10 24 0.33 C 1- C 6, ( C 1- H 12), ( C 5- C 6), H 12 25 0.20 C 2- C 3, ( C 2- H 11), ( C 3- C 4), C 4 26 0.20 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), ( C 2- H 11), C 3- C 4, ( C 4- C 5), C 5- C 6, C 6 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0216 1.4993 0.0000 0.0000 0.0000 1.4831 0.0000 0.0000 0.0000 c --- 1.4678 0.0000 0.0000 0.0000 1.4467 0.0000 0.0000 0.0000 i --- 0.0315 0.0000 0.0000 0.0000 0.0364 0.0000 0.0000 0.0000 2. C t 1.4993 0.0156 1.4993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4678 --- 1.4678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0315 --- 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4993 0.0216 1.4831 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4678 --- 1.4467 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0315 --- 0.0364 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4831 0.0145 1.5175 0.0000 0.0000 0.0000 0.9668 c 0.0000 0.0000 1.4467 --- 1.4472 0.0000 0.0000 0.0000 0.7191 i 0.0000 0.0000 0.0364 --- 0.0703 0.0000 0.0000 0.0000 0.2477 5. C t 0.0000 0.0000 0.0000 1.5175 0.0246 1.5175 0.0000 0.9337 0.0000 c 0.0000 0.0000 0.0000 1.4472 --- 1.4472 0.0000 0.8416 0.0000 i 0.0000 0.0000 0.0000 0.0703 --- 0.0703 0.0000 0.0922 0.0000 6. C t 1.4831 0.0000 0.0000 0.0000 1.5175 0.0145 0.9668 0.0000 0.0000 c 1.4467 0.0000 0.0000 0.0000 1.4472 --- 0.7191 0.0000 0.0000 i 0.0364 0.0000 0.0000 0.0000 0.0703 --- 0.2477 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9668 0.0129 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7191 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2477 --- 0.0000 0.0000 8. Cl t 0.0000 0.0000 0.0000 0.0000 0.9337 0.0000 0.0000 3.0399 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.8416 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0922 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.9668 0.0000 0.0000 0.0000 0.0000 0.0129 c 0.0000 0.0000 0.0000 0.7191 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2477 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.9659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.9762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 ---- ------ ------ ------ 1. C t 0.0000 0.0000 0.9659 c 0.0000 0.0000 0.7289 i 0.0000 0.0000 0.2370 2. C t 0.0000 0.9762 0.0000 c 0.0000 0.7379 0.0000 i 0.0000 0.2383 0.0000 3. C t 0.9659 0.0000 0.0000 c 0.7289 0.0000 0.0000 i 0.2370 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 8. Cl t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 10. H t 0.0134 0.0000 0.0000 c --- 0.0000 0.0000 i --- 0.0000 0.0000 11. H t 0.0000 0.0199 0.0000 c 0.0000 --- 0.0000 i 0.0000 --- 0.0000 12. H t 0.0000 0.0000 0.0134 c 0.0000 0.0000 --- i 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9484 3.6434 0.3050 7.9400 2. C 3.9748 3.6735 0.3013 7.9807 3. C 3.9484 3.6434 0.3050 7.9400 4. C 3.9675 3.6130 0.3545 7.9640 5. C 3.9688 3.7360 0.2328 7.9868 6. C 3.9675 3.6130 0.3545 7.9640 7. H 0.9668 0.7191 0.2477 1.9594 8. Cl 0.9337 0.8416 0.0922 7.9472 9. H 0.9668 0.7191 0.2477 1.9594 10. H 0.9659 0.7289 0.2370 1.9586 11. H 0.9762 0.7379 0.2383 1.9921 12. H 0.9659 0.7289 0.2370 1.9586 $NRTSTR STR ! Wgt=38.77%; rhoNL=1.31757; D(0)=0.10526 LONE 8 3 END BOND S 1 2 D 1 6 S 1 12 D 2 3 S 2 11 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 END END STR ! Wgt=38.77%; rhoNL=1.31757; D(0)=0.10526 LONE 8 3 END BOND D 1 2 S 1 6 S 1 12 S 2 3 S 2 11 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 END END STR ! Wgt=1.99%; rhoNL=3.09840; D(0)=0.16139 LONE 8 4 END BOND D 1 2 S 1 12 S 2 3 S 2 11 D 3 4 S 3 10 S 4 5 S 4 9 T 5 6 S 6 7 END END STR ! Wgt=1.99%; rhoNL=3.09840; D(0)=0.16139 LONE 8 4 END BOND S 1 2 D 1 6 S 1 12 D 2 3 S 2 11 S 3 10 T 4 5 S 4 9 S 5 6 S 6 7 END END STR ! Wgt=1.32%; rhoNL=3.22901; D(0)=0.16475 LONE 3 1 8 3 END BOND S 1 2 D 1 6 S 1 12 D 2 3 S 2 11 S 3 10 T 4 5 S 4 9 S 5 6 S 6 7 END END STR ! Wgt=1.32%; rhoNL=3.22901; D(0)=0.16475 LONE 1 1 8 3 END BOND D 1 2 S 1 12 S 2 3 S 2 11 D 3 4 S 3 10 S 4 5 S 4 9 T 5 6 S 6 7 END END STR ! Wgt=1.25%; rhoNL=3.03220; D(0)=0.15965 LONE 6 1 8 3 END BOND S 1 2 D 1 6 S 1 12 D 2 3 S 2 11 S 3 4 S 3 10 T 4 5 S 5 8 S 6 7 END END STR ! Wgt=1.25%; rhoNL=3.03220; D(0)=0.15965 LONE 4 1 8 3 END BOND D 1 2 S 1 6 S 1 12 S 2 3 S 2 11 D 3 4 S 3 10 S 4 9 T 5 6 S 5 8 END END STR ! Wgt=1.23%; rhoNL=3.00817; D(0)=0.15902 LONE 5 1 8 3 END BOND D 1 2 S 1 6 S 1 12 S 2 3 S 2 11 T 3 4 S 4 9 D 5 6 S 5 8 S 6 7 END END STR ! Wgt=1.23%; rhoNL=3.00817; D(0)=0.15902 LONE 5 1 8 3 END BOND S 1 2 T 1 6 D 2 3 S 2 11 S 3 4 S 3 10 D 4 5 S 4 9 S 5 8 S 6 7 END END STR ! Wgt=1.01%; rhoNL=3.26126; D(0)=0.16557 LONE 8 3 12 1 END BOND T 1 2 S 1 6 S 2 11 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 END END STR ! Wgt=1.01%; rhoNL=3.26126; D(0)=0.16557 LONE 8 3 10 1 END BOND D 1 6 S 1 12 T 2 3 S 2 11 S 3 4 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 END END $END NBO analysis completed in 1.66 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 52193601 words (398.21 MB) Maximum scratch memory used by G16NBO was 30343 words (0.23 MB) Opening RunExU unformatted file "/scratch/webmo-13362/410761/Gau-32125.EUF" Read unf file /scratch/webmo-13362/410761/Gau-32125.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C6H5Cl chlorobenzene NAtoms= 12 NBasis= 119 NBsUse= 119 ICharg= 0 Multip= 1 NE= 58 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 12 LenBuf= 2048 NRI=1 N= 12 Recovered energy= -691.844966713 dipole= -0.000000000000 -0.000000000000 -0.758232125220 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C6H5Cl1\BESSELMAN\18-Sep-2019\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C6H5Cl chlorobenzene\\0,1\C\C,1,1.396060757\C,2,1.396060757,1,119.754 6877\C,3,1.395932533,2,120.4691996,1,0.,0\C,4,1.394532554,3,118.966801 8,2,0.,0\C,1,1.395932533,2,120.4691996,3,0.,0\H,6,1.084892204,1,120.98 45268,2,180.,0\Cl,5,1.760452,6,119.3133452,1,180.,0\H,4,1.084892204,5, 120.0486714,6,180.,0\H,3,1.086577414,4,119.3200622,5,180.,0\H,2,1.0861 86,1,120.1226562,6,180.,0\H,1,1.086577414,2,120.2107382,3,180.,0\\Vers ion=ES64L-G16RevC.01\State=1-A1\HF=-691.8449667\RMSD=6.156e-09\Dipole= -0.6558352,0.,0.3805209\Quadrupole=0.8962234,-3.2323892,2.3361658,0.,1 .2594491,0.\PG=C02V [C2(H1C1C1Cl1),SGV(C4H4)]\\@ The archive entry for this job was punched. Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 0 minutes 16.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 18 04:36:29 2019.